(3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

C16H27N5O3 — CID 97191606

IUPAC(3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
SMILESCn1c(CCNC(=O)[C@H]2CCCN(C3CCOCC3)C2)n[nH]c1=O
InChIInChI=1S/C16H27N5O3/c1-20-14(18-19-16(20)23)4-7-17-15(22)12-3-2-8-21(11-12)13-5-9-24-10-6-13/h12-13H,2-11H2,1H3,(H,17,22)(H,19,23)/t12-/m0/s1
InChIKeyUOQFRFUUFCJRAF-LBPRGKRZSA-N
MW337.42 g/mol
LogP-0.34
Rot. Bonds5

About (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

(3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide (PubChem CID 97191606) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
PubChem CID97191606
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name(3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
SMILESCn1c(CCNC(=O)[C@H]2CCCN(C3CCOCC3)C2)n[nH]c1=O
InChIInChI=1S/C16H27N5O3/c1-20-14(18-19-16(20)23)4-7-17-15(22)12-3-2-8-21(11-12)13-5-9-24-10-6-13/h12-13H,2-11H2,1H3,(H,17,22)(H,19,23)/t12-/m0/s1
InChIKeyUOQFRFUUFCJRAF-LBPRGKRZSA-N
XLogP-0.34
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide (CID 97191606) is (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide is Cn1c(CCNC(=O)[C@H]2CCCN(C3CCOCC3)C2)n[nH]c1=O.
What is the InChIKey of (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide?
The InChIKey is UOQFRFUUFCJRAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-20-14(18-19-16(20)23)4-7-17-15(22)12-3-2-8-21(11-12)13-5-9-24-10-6-13/h12-13H,2-11H2,1H3,(H,17,22)(H,19,23)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide?
(3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide has a molecular weight of 337.42 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 97191606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).